N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(1H-indazol-1-yl)acetamide

• ChemBase编号: 399869
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(nc(c(o1)C)CNC(=O)Cn1ncc2c1cccc2)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1
• InChI: InChI=1S/C27H29N5O3/c1-18-23(16-28-26(34)17-32-24-13-7-4-10-20(24)15-29-32)31-27(35-18)21-11-5-6-12-22(21)30-25(33)14-19-8-2-3-9-19/h4-7,10-13,15,19H,2-3,8-9,14,16-17H2,1H3,(H,28,34)(H,30,33)
• InChIKey: RWPNAESGXQBHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(1H-indazol-1-yl)acetamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(indazol-1-yl)acetamide
• 别名: 2-cyclopentyl-N-[2-(4-{[(1H-indazol-1-ylacetyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.590125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3820994
• LogD (pH = 7.4): 3.382111
• Log P: 3.382114
• 摩尔折射率: 155.183 cm^3
• 极化性: 52.34491 Å^3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.87
• LOG S: -6.92
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 8